methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H14ClNO5 — CID 168693366

IUPACmethyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1cccc(Cl)c1N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C14H14ClNO5/c1-20-13(18)8-6-11(17)16(7-8)12-9(14(19)21-2)4-3-5-10(12)15/h3-5,8H,6-7H2,1-2H3
InChIKeyUNAFWIKLLBLZBG-UHFFFAOYSA-N
MW311.72 g/mol
LogP1.65
Rot. Bonds3

About methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693366) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693366
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Namemethyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1cccc(Cl)c1N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C14H14ClNO5/c1-20-13(18)8-6-11(17)16(7-8)12-9(14(19)21-2)4-3-5-10(12)15/h3-5,8H,6-7H2,1-2H3
InChIKeyUNAFWIKLLBLZBG-UHFFFAOYSA-N
XLogP1.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695272
methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694919

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693366) is methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1cccc(Cl)c1N1CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UNAFWIKLLBLZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-20-13(18)8-6-11(17)16(7-8)12-9(14(19)21-2)4-3-5-10(12)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 311.72 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).